(2-methoxy-4-methylsulfanylphenyl)-(2-methylbenzimidazol-1-yl)methanone

C17H16N2O2S — CID 4635916

IUPAC(2-methoxy-4-methylsulfanylphenyl)-(2-methylbenzimidazol-1-yl)methanone
SMILESCOc1cc(SC)ccc1C(=O)n1c(C)nc2ccccc21
InChIInChI=1S/C17H16N2O2S/c1-11-18-14-6-4-5-7-15(14)19(11)17(20)13-9-8-12(22-3)10-16(13)21-2/h4-10H,1-3H3
InChIKeySTBMNOXQMABFTK-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.76
Rot. Bonds3

About (2-methoxy-4-methylsulfanylphenyl)-(2-methylbenzimidazol-1-yl)methanone

(2-methoxy-4-methylsulfanylphenyl)-(2-methylbenzimidazol-1-yl)methanone (PubChem CID 4635916) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is (2-methoxy-4-methylsulfanylphenyl)-(2-methylbenzimidazol-1-yl)methanone.

Molecular Properties

Compound Name(2-methoxy-4-methylsulfanylphenyl)-(2-methylbenzimidazol-1-yl)methanone
PubChem CID4635916
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name(2-methoxy-4-methylsulfanylphenyl)-(2-methylbenzimidazol-1-yl)methanone
SMILESCOc1cc(SC)ccc1C(=O)n1c(C)nc2ccccc21
InChIInChI=1S/C17H16N2O2S/c1-11-18-14-6-4-5-7-15(14)19(11)17(20)13-9-8-12(22-3)10-16(13)21-2/h4-10H,1-3H3
InChIKeySTBMNOXQMABFTK-UHFFFAOYSA-N
XLogP3.76
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-methylsulfanylphenyl)-(2-methylbenzimidazol-1-yl)methanone?
The IUPAC name of (2-methoxy-4-methylsulfanylphenyl)-(2-methylbenzimidazol-1-yl)methanone (CID 4635916) is (2-methoxy-4-methylsulfanylphenyl)-(2-methylbenzimidazol-1-yl)methanone.
What is the SMILES notation for (2-methoxy-4-methylsulfanylphenyl)-(2-methylbenzimidazol-1-yl)methanone?
The canonical SMILES for (2-methoxy-4-methylsulfanylphenyl)-(2-methylbenzimidazol-1-yl)methanone is COc1cc(SC)ccc1C(=O)n1c(C)nc2ccccc21.
What is the InChIKey of (2-methoxy-4-methylsulfanylphenyl)-(2-methylbenzimidazol-1-yl)methanone?
The InChIKey is STBMNOXQMABFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-11-18-14-6-4-5-7-15(14)19(11)17(20)13-9-8-12(22-3)10-16(13)21-2/h4-10H,1-3H3.
What are the key properties of (2-methoxy-4-methylsulfanylphenyl)-(2-methylbenzimidazol-1-yl)methanone?
(2-methoxy-4-methylsulfanylphenyl)-(2-methylbenzimidazol-1-yl)methanone has a molecular weight of 312.39 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-methylsulfanylphenyl)-(2-methylbenzimidazol-1-yl)methanone is sourced from PubChem (CID 4635916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).